1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 650300
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(nc(cc1O)CN(CCN1C(=O)CCCC1)C)c(cc(c2)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)CCN1CCCCC1=O
• InChI: InChI=1S/C20H27N3O2/c1-14-10-15(2)20-17(11-14)18(24)12-16(21-20)13-22(3)8-9-23-7-5-4-6-19(23)25/h10-12H,4-9,13H2,1-3H3,(H,21,24)
• InChIKey: PKMFQUZUHMPHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.537682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6124303
• LogD (pH = 7.4): 2.7211168
• Log P: 2.794157
• 摩尔折射率: 99.8497 cm^3
• 极化性: 39.66502 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5